Information card for entry 4037103

Structure parameters

• Formula: C20 H16 B N O2
• Calculated formula: C20 H16 B N O2
• SMILES: c12ccccc1O[B]1(c3c(C=[N]1Cc1ccccc1)cccc3)O2
• Title of publication: Structural and Thermodynamic Analysis of a Three-Component Assembly Forming ortho-Iminophenylboronate Esters.
• Authors of publication: Chapin, Brette M.; Metola, Pedro; Lynch, Vincent M.; Stanton, John F.; James, Tony D.; Anslyn, Eric V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8319 - 8330
• a: 9.2797 ± 0.0018 Å
• b: 10.762 ± 0.002 Å
• c: 16.496 ± 0.004 Å
• α: 99.202 ± 0.012°
• β: 96.89 ± 0.012°
• γ: 90.327 ± 0.011°
• Cell volume: 1614 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.208
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2246
• Weighted residual factors for all reflections included in the refinement: 0.2813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No